bitertanol_RS_CONF16_gas

Title:	bitertanol_RS_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210501
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF16_gas
O	3.042959	2.365086	0.576895
O	1.096661	0.592545	0.938860
N	2.189105	-1.138513	-0.157975
N	2.084115	-1.739529	-1.347979
N	2.462923	-3.251343	0.262208
C	4.577755	0.887099	-0.484993
C	3.347376	1.003735	0.444271
C	2.064092	0.293632	-0.030930
C	4.236994	1.292438	-1.920900
C	5.659733	1.828162	0.062550
C	5.161633	-0.529833	-0.478554
C	-0.230282	0.453826	0.656861
C	2.412261	-2.057831	0.793632
C	-1.100963	0.880796	1.653694
C	-0.738946	-0.070032	-0.523991
C	2.258925	-3.003580	-1.048352
C	-3.003511	0.272579	0.287909
C	-2.466013	0.790048	1.466977
C	-2.113969	-0.150960	-0.693103
C	-4.461867	0.170708	0.093772
C	-5.045499	0.497728	-1.129674
C	-5.291454	-0.258544	1.129186
C	-6.415258	0.396959	-1.313011
C	-6.661659	-0.356452	0.948154
C	-7.229476	-0.029821	-0.274395
H	3.629891	0.564839	1.417945
H	1.777271	0.667071	-1.018367
H	3.566705	0.578257	-2.402836
H	3.779788	2.281058	-1.964204
H	5.146030	1.326468	-2.523579
H	5.367973	2.874840	0.011675
H	6.575658	1.706725	-0.517998
H	5.901161	1.596958	1.102904
H	4.549336	-1.254808	-1.010627
H	5.329682	-0.898329	0.535892
H	6.132304	-0.520659	-0.977193
H	2.303893	2.459248	1.183905
H	2.518187	-1.819410	1.840281
H	-0.700712	1.293784	2.570705
H	-0.099414	-0.447586	-1.309749
H	2.231890	-3.775197	-1.801370
H	-3.126710	1.152421	2.244339
H	-2.495340	-0.587966	-1.607268
H	-4.423469	0.858619	-1.939355
H	-4.856775	-0.544890	2.078819
H	-6.848889	0.661607	-2.268473
H	-7.286680	-0.699141	1.762354
H	-8.299113	-0.107798	-0.416890

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C7	1.401262
O1	H37	0.961013
O2	C8	1.402057
O2	C12	1.363651
N3	C8	1.443194
N3	C13	1.341827
N3	N4	1.337293
N4	C16	1.310786
N5	C16	1.349285
N5	C13	1.307459
C6	C7	1.546276
C6	C10	1.534953
C6	C11	1.532531
C6	C9	1.530440
C7	C8	1.541713
C7	H26	1.104756
C8	H27	1.093963
C9	H28	1.091606
C9	H30	1.091204
C9	H29	1.090084
C10	H33	1.092739
C10	H32	1.091193
C10	H31	1.087772
C11	H35	1.092305
C11	H36	1.091296
C11	H34	1.087933
C12	C14	1.390707
C12	C15	1.388372
C13	H38	1.078675
C14	C18	1.380746
C14	H39	1.082437
C15	C19	1.387745
C15	H40	1.081186
C16	H41	1.078499
C17	C20	1.474744
C17	C18	1.395306
C17	C19	1.390343
C18	H42	1.082648
C19	H43	1.082643
C20	C22	1.394473
C20	C21	1.394413
C21	C23	1.385643
C21	H44	1.082934
C22	C24	1.385576
C22	H45	1.082932
C23	C25	1.387017
C23	H46	1.082119
C24	C25	1.386986
C24	H47	1.082132
C25	H48	1.081900

Total SCF energy

	Value	Units
Total Energy	-1090.75844304	Eh
Nuclear Repulsion	2134.95467778	Eh
Electronic Energy	-3225.71312082	Eh
One Electron Energy	-5721.87110435	Eh
Two Electron Energy	2496.15798353	Eh
Potential Energy	-2176.77046482	Eh
Kinetic Energy	1086.01202178	Eh
Virial Ratio	2.00437051
Dispersion correction	-0.024478447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.44332	-19.70846	-0.26514
y	7.13583	-6.63922	0.49661
z	-4.52013	4.80803	0.28789
μ [Debye]			1.60717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75844304	Eh
Final Single Point Energy	-1090.78292149
Nuclear Repulsion	2134.95467778	Eh
Dispersion correction	-0.024478447	Eh

Report data

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